REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1rqq_1_F DATA FIRST_RESID 102 DATA SEQUENCE LPATGDFMNM SPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 102 L HA 0.000 nan 4.340 nan 0.000 0.249 102 L C 0.000 176.882 176.870 0.021 0.000 1.165 102 L CA 0.000 54.848 54.840 0.013 0.000 0.813 102 L CB 0.000 42.065 42.059 0.010 0.000 0.961 103 P HA 0.504 nan 4.420 nan 0.000 0.271 103 P C -0.180 177.153 177.300 0.056 0.000 1.220 103 P CA 0.248 63.367 63.100 0.031 0.000 0.768 103 P CB 0.893 32.597 31.700 0.007 0.000 0.848 104 A N 2.197 125.073 122.820 0.093 0.000 3.004 104 A HA 0.082 4.403 4.320 0.001 0.000 0.254 104 A C 1.553 179.265 177.584 0.214 0.000 1.857 104 A CA 0.318 52.431 52.037 0.127 0.000 1.460 104 A CB -1.300 17.773 19.000 0.120 0.000 0.963 104 A HN 0.697 nan 8.150 nan 0.000 0.624 105 T N -2.717 111.920 114.554 0.139 0.000 2.897 105 T HA -0.104 4.246 4.350 0.001 0.000 0.271 105 T C 1.654 176.488 174.700 0.224 0.000 1.084 105 T CA 1.359 63.545 62.100 0.144 0.000 1.123 105 T CB -0.227 68.661 68.868 0.034 0.000 0.865 105 T HN 0.545 nan 8.240 nan 0.000 0.496 106 G N 0.990 109.884 108.800 0.157 0.000 2.744 106 G HA2 -0.028 3.933 3.960 0.001 0.000 0.211 106 G HA3 -0.028 3.933 3.960 0.001 0.000 0.211 106 G C 1.021 175.982 174.900 0.102 0.000 1.143 106 G CA 0.215 45.383 45.100 0.114 0.000 0.788 106 G HN 0.413 nan 8.290 nan 0.000 0.534 107 D N -0.111 120.364 120.400 0.125 0.000 2.347 107 D HA 0.077 4.718 4.640 0.001 0.000 0.215 107 D C -0.028 176.074 176.300 -0.330 0.000 0.976 107 D CA 0.292 54.217 54.000 -0.125 0.000 0.884 107 D CB 0.079 40.724 40.800 -0.257 0.000 0.915 107 D HN 0.260 nan 8.370 nan 0.000 0.526 108 F N 0.305 120.255 119.950 -0.000 0.000 2.480 108 F HA 0.447 4.974 4.527 -0.000 0.000 0.329 108 F C 0.325 176.125 175.800 -0.000 0.000 1.091 108 F CA -1.105 56.895 58.000 -0.000 0.000 0.972 108 F CB 1.501 40.501 39.000 -0.000 0.000 1.150 108 F HN -0.334 nan 8.300 nan 0.000 0.467 109 M N 3.403 123.093 119.600 0.150 0.000 2.326 109 M HA 0.412 4.892 4.480 0.001 0.000 0.306 109 M C -1.283 175.068 176.300 0.085 0.000 1.054 109 M CA -0.640 54.713 55.300 0.088 0.000 0.922 109 M CB 1.504 34.128 32.600 0.040 0.000 1.632 109 M HN 0.577 nan 8.290 nan 0.000 0.436 110 N N 6.543 125.282 118.700 0.066 0.000 2.452 110 N HA 0.441 5.182 4.740 0.001 0.000 0.266 110 N C -1.285 174.247 175.510 0.036 0.000 1.175 110 N CA 0.424 53.504 53.050 0.050 0.000 0.945 110 N CB 0.348 38.856 38.487 0.035 0.000 1.063 110 N HN 0.869 nan 8.380 nan 0.000 0.472 111 M N 0.322 119.942 119.600 0.034 0.000 3.084 111 M HA 0.455 4.936 4.480 0.001 0.000 0.273 111 M C -1.250 175.062 176.300 0.021 0.000 1.242 111 M CA -0.979 54.335 55.300 0.024 0.000 0.819 111 M CB 1.593 34.206 32.600 0.022 0.000 1.625 111 M HN 0.273 nan 8.290 nan 0.000 0.493 112 S N -1.290 114.419 115.700 0.015 0.000 2.595 112 S HA 0.912 5.383 4.470 0.001 0.000 0.281 112 S C -3.010 171.596 174.600 0.010 0.000 1.117 112 S CA -1.080 57.128 58.200 0.013 0.000 0.873 112 S CB 1.111 64.317 63.200 0.010 0.000 1.108 112 S HN 0.703 nan 8.310 nan 0.000 0.477 113 P HA 0.223 nan 4.420 nan 0.000 0.266 113 P C -0.508 176.795 177.300 0.005 0.000 1.193 113 P CA -0.384 62.720 63.100 0.006 0.000 0.770 113 P CB 0.254 31.957 31.700 0.005 0.000 0.836 114 V N 0.000 119.916 119.914 0.003 0.000 0.000 114 V HA 0.000 4.121 4.120 0.001 0.000 0.000 114 V CA 0.000 62.301 62.300 0.002 0.000 0.000 114 V CB 0.000 31.824 31.823 0.001 0.000 0.000 114 V HN 0.000 nan 8.190 nan 0.000 0.000